2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole

C58H34N6O2S — CID 171761143

About 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole

2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole (PubChem CID 171761143) has the molecular formula C58H34N6O2S and a molecular weight of 879.02 g/mol. Its IUPAC name is 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole
• PubChem CID: 171761143
• Molecular Formula: C58H34N6O2S
• Molecular Weight: 879.02 g/mol
• Exact Mass: 878.25
• IUPAC Name: 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc3ccc(-c4nc(-c5ccc(-c6cccc7c6sc6c(-c8ccc(-c9cccnc9)cc8)cccc67)cc5)nc(-c5ccc6nc(-c7ccccc7)oc6c5)n4)cc3o2)cc1
• InChI: InChI=1S/C58H34N6O2S/c1-3-10-39(11-4-1)57-60-48-29-27-41(32-50(48)65-57)55-62-54(63-56(64-55)42-28-30-49-51(33-42)66-58(61-49)40-12-5-2-6-13-40)38-25-23-37(24-26-38)45-16-8-18-47-46-17-7-15-44(52(46)67-53(45)47)36-21-19-35(20-22-36)43-14-9-31-59-34-43/h1-34H
• InChIKey: GFSUBLYZBWRYLW-UHFFFAOYSA-N
• XLogP: 15.25
• TPSA: 103.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.02
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole (CID 171761143) is 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole is c1ccc(-c2nc3ccc(-c4nc(-c5ccc(-c6cccc7c6sc6c(-c8ccc(-c9cccnc9)cc8)cccc67)cc5)nc(-c5ccc6nc(-c7ccccc7)oc6c5)n4)cc3o2)cc1.

What is the InChIKey of 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole?

The InChIKey is GFSUBLYZBWRYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N6O2S/c1-3-10-39(11-4-1)57-60-48-29-27-41(32-50(48)65-57)55-62-54(63-56(64-55)42-28-30-49-51(33-42)66-58(61-49)40-12-5-2-6-13-40)38-25-23-37(24-26-38)45-16-8-18-47-46-17-7-15-44(52(46)67-53(45)47)36-21-19-35(20-22-36)43-14-9-31-59-34-43/h1-34H.

What are the key properties of 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole?

2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole has a molecular weight of 879.02 g/mol, XLogP of 15.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-[4-(2-phenyl-1,3-benzoxazol-6-yl)-6-[4-[6-(4-pyridin-3-ylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazin-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 171761143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).